(2S,3R,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol
| Internal ID | a5dcb2d6-8367-4692-a729-be5cff0e857e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes > 3-amino-22,26-epiminocholestanes |
| IUPAC Name | (2S,3R,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol |
| SMILES (Canonical) | CC1CC(C(NC1)C(C)C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)N)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O |
| InChI | InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23-,24+,25+,26+,27+/m1/s1 |
| InChI Key | SSDNUGHQUZHHEE-SIVQGYOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48N2O2 |
| Molecular Weight | 432.70 g/mol |
| Exact Mass | 432.37157878 g/mol |
| Topological Polar Surface Area (TPSA) | 78.50 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3db87050-816c-11ee-b481-77550bcda127.jpg "2D Structure of (2S,3R,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 98.52% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.21% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.10% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.72% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 95.23% | 95.88% |
| CHEMBL204 | P00734 | Thrombin | 95.19% | 96.01% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.23% | 98.03% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.03% | 95.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.21% | 97.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.12% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.90% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.68% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.10% | 91.03% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.20% | 97.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.53% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.35% | 98.10% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.05% | 97.64% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 88.94% | 95.42% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.70% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.17% | 96.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.06% | 99.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.75% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.32% | 85.31% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.61% | 96.28% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.57% | 92.86% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.43% | 93.18% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.88% | 96.77% |
| CHEMBL268 | P43235 | Cathepsin K | 83.60% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.52% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.34% | 90.71% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 83.15% | 97.63% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.12% | 96.43% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.35% | 97.23% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.02% | 88.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.92% | 89.62% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.29% | 96.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.11% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.03% | 89.05% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.87% | 99.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.55% | 98.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.51% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Solanum pseudocapsicum |
| PubChem | 162907849 |
| LOTUS | LTS0226717 |
| wikiData | Q105259621 |